dimethyl 2,2-bis(phenylsulfanyl)butanedioate

C18H18O4S2 — CID 13075161

IUPACdimethyl 2,2-bis(phenylsulfanyl)butanedioate
SMILESCOC(=O)CC(Sc1ccccc1)(Sc1ccccc1)C(=O)OC
InChIInChI=1S/C18H18O4S2/c1-21-16(19)13-18(17(20)22-2,23-14-9-5-3-6-10-14)24-15-11-7-4-8-12-15/h3-12H,13H2,1-2H3
InChIKeyRYRRVQRRAVITNW-UHFFFAOYSA-N
MW362.47 g/mol
LogP4.00
Rot. Bonds7

About dimethyl 2,2-bis(phenylsulfanyl)butanedioate

dimethyl 2,2-bis(phenylsulfanyl)butanedioate (PubChem CID 13075161) has the molecular formula C18H18O4S2 and a molecular weight of 362.47 g/mol. Its IUPAC name is dimethyl 2,2-bis(phenylsulfanyl)butanedioate.

Molecular Properties

Compound Namedimethyl 2,2-bis(phenylsulfanyl)butanedioate
PubChem CID13075161
Molecular FormulaC18H18O4S2
Molecular Weight362.47 g/mol
Exact Mass362.06
IUPAC Namedimethyl 2,2-bis(phenylsulfanyl)butanedioate
SMILESCOC(=O)CC(Sc1ccccc1)(Sc1ccccc1)C(=O)OC
InChIInChI=1S/C18H18O4S2/c1-21-16(19)13-18(17(20)22-2,23-14-9-5-3-6-10-14)24-15-11-7-4-8-12-15/h3-12H,13H2,1-2H3
InChIKeyRYRRVQRRAVITNW-UHFFFAOYSA-N
XLogP4.00
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.47
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

Succinic acid, (phenylthio)-, dimethyl ester
CID 13075157
Acetic acid, bis(phenylthio)-, ethyl ester
CID 11483537
Diethyl 2,3-bis[(4-methylphenyl)sulfanyl]butanedioate
CID 220236
Ethyl 3,3-bis(phenylsulfanyl)butanoate
CID 12613731
3,3-Bis(phenylsulfanyl)oxolan-2-one
CID 12225407
4-Methoxy-4-oxo-3-phenylsulfanylbutanoic acid
CID 12865618
Methyl 3,3-bis(phenylsulfanyl)propanoate
CID 10733332
1-O-ethyl 4-O-methyl (2S,3S)-3-methyl-2-phenylsulfanylbutanedioate
CID 11129760
1-O-ethyl 4-O-methyl (2R,3S)-3-methyl-2-phenylsulfanylbutanedioate
CID 11140572
Ethyl 3-oxo-2,2-bis(phenylthio)butanoate
CID 11221720
Dimethyl 2-(diphenyl-lambda4-sulfanylidene)propanedioate
CID 12353646
Dimethyl bis(phenylsulfanyl)propanedioate
CID 12353647

Frequently Asked Questions

What is the IUPAC name of dimethyl 2,2-bis(phenylsulfanyl)butanedioate?
The IUPAC name of dimethyl 2,2-bis(phenylsulfanyl)butanedioate (CID 13075161) is dimethyl 2,2-bis(phenylsulfanyl)butanedioate.
What is the SMILES notation for dimethyl 2,2-bis(phenylsulfanyl)butanedioate?
The canonical SMILES for dimethyl 2,2-bis(phenylsulfanyl)butanedioate is COC(=O)CC(Sc1ccccc1)(Sc1ccccc1)C(=O)OC.
What is the InChIKey of dimethyl 2,2-bis(phenylsulfanyl)butanedioate?
The InChIKey is RYRRVQRRAVITNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O4S2/c1-21-16(19)13-18(17(20)22-2,23-14-9-5-3-6-10-14)24-15-11-7-4-8-12-15/h3-12H,13H2,1-2H3.
What are the key properties of dimethyl 2,2-bis(phenylsulfanyl)butanedioate?
dimethyl 2,2-bis(phenylsulfanyl)butanedioate has a molecular weight of 362.47 g/mol, XLogP of 4.00, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2,2-bis(phenylsulfanyl)butanedioate is sourced from PubChem (CID 13075161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).